4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid

C14H11N3O5 — CID 168511718

IUPAC4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C14H11N3O5/c1-22-14(21)12-11(16)7(5-15)6-17(12)8-2-3-9(13(19)20)10(18)4-8/h2-4,6,18H,16H2,1H3,(H,19,20)
InChIKeyCOAXGJFZLQSFBJ-UHFFFAOYSA-N
MW301.26 g/mol
LogP1.12
Rot. Bonds3

About 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid

4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid (PubChem CID 168511718) has the molecular formula C14H11N3O5 and a molecular weight of 301.26 g/mol. Its IUPAC name is 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
PubChem CID168511718
Molecular FormulaC14H11N3O5
Molecular Weight301.26 g/mol
Exact Mass301.07
IUPAC Name4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C14H11N3O5/c1-22-14(21)12-11(16)7(5-15)6-17(12)8-2-3-9(13(19)20)10(18)4-8/h2-4,6,18H,16H2,1H3,(H,19,20)
InChIKeyCOAXGJFZLQSFBJ-UHFFFAOYSA-N
XLogP1.12
TPSA138.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid
CID 168546738
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,4-dimethylbenzoic acid
CID 168545717
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-nitrobenzoic acid
CID 168550048
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate
CID 168547411
methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid
CID 168549217
methyl 3-amino-4-cyano-1-(3-cyano-5-hydroxyphenyl)pyrrole-2-carboxylate
CID 168547204
methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
CID 168550299
methyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate
CID 168548314

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid?
The IUPAC name of 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid (CID 168511718) is 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid is COC(=O)c1c(N)c(C#N)cn1-c1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid?
The InChIKey is COAXGJFZLQSFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O5/c1-22-14(21)12-11(16)7(5-15)6-17(12)8-2-3-9(13(19)20)10(18)4-8/h2-4,6,18H,16H2,1H3,(H,19,20).
What are the key properties of 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid?
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid has a molecular weight of 301.26 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 168511718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).